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6207-89-2 molecular structure
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sodium 1,3-dioxo-1H,2H,3H-benzo[e]isoindol-2-olate

ChemBase ID: 295380
Molecular Formular: C12H6NNaO3
Molecular Mass: 235.17071
Monoisotopic Mass: 235.02453734
SMILES and InChIs

SMILES:
c1ccc2c(c1)ccc1c2C(=O)N(C1=O)[O-].[Na+]
Canonical SMILES:
[O-]N1C(=O)c2c(C1=O)c1ccccc1cc2.[Na+]
InChI:
InChI=1S/C12H6NO3.Na/c14-11-9-6-5-7-3-1-2-4-8(7)10(9)12(15)13(11)16;/h1-6H;/q-1;+1
InChIKey:
HDCIEXDGKJGRPP-UHFFFAOYSA-N

Cite this record

CBID:295380 http://www.chembase.cn/molecule-295380.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 1,3-dioxo-1H,2H,3H-benzo[e]isoindol-2-olate
IUPAC Traditional name
sodium 1,3-dioxobenzo[e]isoindol-2-olate
Synonyms
N,N-(1,8-Naphthalyl)hydroxylamine sodium salt
N-Hydroxy-1,8-naphthalimide sodium salt
N-羟基-1,8-萘二甲酰亚胺钠
CAS Number
6207-89-2
MDL Number
MFCD00006923
Beilstein Number
4282212
PubChem SID
180680911
PubChem CID
43835309

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 43835309 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.4094973  H Acceptors
H Donor LogD (pH = 5.5) 1.674424 
LogD (pH = 7.4) 1.3851931  Log P 1.679718 
Molar Refractivity 56.4079 cm3 Polarizability 21.976223 Å3
Polar Surface Area 60.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>300°C expand Show data source
Storage Warning
Hygroscopic expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
99% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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